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

C19H26N4O4 — CID 18221927

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

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

2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid (PubChem CID 18221927) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
PubChem CID18221927
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIInChI=1S/C19H26N4O4/c1-3-11(2)17(20)19(27)23-15(18(26)22-10-16(24)25)8-12-9-21-14-7-5-4-6-13(12)14/h4-7,9,11,15,17,21H,3,8,10,20H2,1-2H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyWKSHBPRUIRGWRZ-UHFFFAOYSA-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

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Related Compounds

3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18502149
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18298463
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18298351
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18298340
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18298349
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-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 19941123
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-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18221933
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18297753
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18298540
6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoic acid
CID 18298347

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid (CID 18221927) is 2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid is CCC(C)C(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?
The InChIKey is WKSHBPRUIRGWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-3-11(2)17(20)19(27)23-15(18(26)22-10-16(24)25)8-12-9-21-14-7-5-4-6-13(12)14/h4-7,9,11,15,17,21H,3,8,10,20H2,1-2H3,(H,22,26)(H,23,27)(H,24,25).
What are the key properties of 2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]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-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 18221927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).