2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid

C19H26N4O4 — CID 67308701

IUPAC2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
SMILESCCC(C)[C@H](NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIInChI=1S/C19H26N4O4/c1-3-11(2)17(19(27)22-10-16(24)25)23-18(26)14(20)8-12-9-21-15-7-5-4-6-13(12)15/h4-7,9,11,14,17,21H,3,8,10,20H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)/t11?,14?,17-/m0/s1
InChIKeyKIMOCKLJBXHFIN-AVVITEIWSA-N
MW374.44 g/mol
LogP0.77
Rot. Bonds9

About 2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid

2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid (PubChem CID 67308701) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
PubChem CID67308701
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
SMILESCCC(C)[C@H](NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIInChI=1S/C19H26N4O4/c1-3-11(2)17(19(27)22-10-16(24)25)23-18(26)14(20)8-12-9-21-15-7-5-4-6-13(12)15/h4-7,9,11,14,17,21H,3,8,10,20H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)/t11?,14?,17-/m0/s1
InChIKeyKIMOCKLJBXHFIN-AVVITEIWSA-N
XLogP0.77
TPSA137.31 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid with MolForge

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Related Compounds

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-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 19945987
3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 19945708
2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 71427172
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18258421
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 19949948
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 19946029
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 19942241
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 19945976
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]propanoic acid
CID 19945641
benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate
CID 174582730

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid (CID 67308701) is 2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid is CCC(C)[C@H](NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
The InChIKey is KIMOCKLJBXHFIN-AVVITEIWSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-3-11(2)17(19(27)22-10-16(24)25)23-18(26)14(20)8-12-9-21-15-7-5-4-6-13(12)15/h4-7,9,11,14,17,21H,3,8,10,20H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)/t11?,14?,17-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid has a molecular weight of 374.44 g/mol, XLogP of 0.77, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 67308701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).