3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

C23H31N5O7 — CID 19945708

IUPAC3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C23H31N5O7/c1-3-12(2)20(23(35)27-17(9-18(29)30)22(34)26-11-19(31)32)28-21(33)15(24)8-13-10-25-16-7-5-4-6-14(13)16/h4-7,10,12,15,17,20,25H,3,8-9,11,24H2,1-2H3,(H,26,34)(H,27,35)(H,28,33)(H,29,30)(H,31,32)
InChIKeyUKAUJSMPVICGAL-UHFFFAOYSA-N
MW489.53 g/mol
LogP-0.27
Rot. Bonds13

About 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 19945708) has the molecular formula C23H31N5O7 and a molecular weight of 489.53 g/mol. Its IUPAC name is 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
PubChem CID19945708
Molecular FormulaC23H31N5O7
Molecular Weight489.53 g/mol
Exact Mass489.22
IUPAC Name3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C23H31N5O7/c1-3-12(2)20(23(35)27-17(9-18(29)30)22(34)26-11-19(31)32)28-21(33)15(24)8-13-10-25-16-7-5-4-6-14(13)16/h4-7,10,12,15,17,20,25H,3,8-9,11,24H2,1-2H3,(H,26,34)(H,27,35)(H,28,33)(H,29,30)(H,31,32)
InChIKeyUKAUJSMPVICGAL-UHFFFAOYSA-N
XLogP-0.27
TPSA203.71 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 5-0.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 19945987
2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 67308701
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 19943395
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 19945967
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 19948608
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18258421
3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 19946107
3-amino-4-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247899
3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19943253
(3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 11366600
3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18502149
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250294

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (CID 19945708) is 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is CCC(C)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The InChIKey is UKAUJSMPVICGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O7/c1-3-12(2)20(23(35)27-17(9-18(29)30)22(34)26-11-19(31)32)28-21(33)15(24)8-13-10-25-16-7-5-4-6-14(13)16/h4-7,10,12,15,17,20,25H,3,8-9,11,24H2,1-2H3,(H,26,34)(H,27,35)(H,28,33)(H,29,30)(H,31,32).
What are the key properties of 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 489.53 g/mol, XLogP of -0.27, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 19945708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).