(2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid

C14H17N3O4 — CID 57125720

IUPAC(2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid
SMILESN[C@@H](Cc1cn(C(=O)[C@@H](N)CO)c2ccccc12)C(=O)O
InChIInChI=1S/C14H17N3O4/c15-10(14(20)21)5-8-6-17(13(19)11(16)7-18)12-4-2-1-3-9(8)12/h1-4,6,10-11,18H,5,7,15-16H2,(H,20,21)/t10-,11-/m0/s1
InChIKeyXLZWOCFHJAGNTO-QWRGUYRKSA-N
MW291.31 g/mol
LogP-0.44
Rot. Bonds5

About (2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid

(2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid (PubChem CID 57125720) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid
PubChem CID57125720
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid
SMILESN[C@@H](Cc1cn(C(=O)[C@@H](N)CO)c2ccccc12)C(=O)O
InChIInChI=1S/C14H17N3O4/c15-10(14(20)21)5-8-6-17(13(19)11(16)7-18)12-4-2-1-3-9(8)12/h1-4,6,10-11,18H,5,7,15-16H2,(H,20,21)/t10-,11-/m0/s1
InChIKeyXLZWOCFHJAGNTO-QWRGUYRKSA-N
XLogP-0.44
TPSA131.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid
CID 91291843
(2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid
CID 57263152
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
(2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid
CID 71351502
2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid
CID 50908581
2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid
CID 170879782
3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 88609118
2-[3-(2-amino-2-carboxyethyl)indol-1-yl]-2,3,4,5,6-pentahydroxyhexanoic acid
CID 141050849
(2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-aminopropanoyl]indol-3-yl]propanoyl]amino]-4-methylpentanoic acid
CID 56989403
(2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid
CID 175012542
(2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid
CID 91343590
3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid
CID 90205467

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid (CID 57125720) is (2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid is N[C@@H](Cc1cn(C(=O)[C@@H](N)CO)c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid?
The InChIKey is XLZWOCFHJAGNTO-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H17N3O4/c15-10(14(20)21)5-8-6-17(13(19)11(16)7-18)12-4-2-1-3-9(8)12/h1-4,6,10-11,18H,5,7,15-16H2,(H,20,21)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid?
(2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid has a molecular weight of 291.31 g/mol, XLogP of -0.44, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 57125720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).