(2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium

C20H32N5O7+ — CID 66781774

IUPAC(2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium
SMILESC[N+](CO)(CO)CO.NC(=O)[C@H](N)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H20N4O4.C4H12NO3/c17-11(15(18)22)5-6-14(21)20-13(16(23)24)7-9-8-19-12-4-2-1-3-10(9)12;1-5(2-6,3-7)4-8/h1-4,8,11,13,19H,5-7,17H2,(H2,18,22)(H,20,21)(H,23,24);6-8H,2-4H2,1H3/q;+1/t11-,13-;/m1./s1
InChIKeyMWDTVCGXHJNIBA-LOCPCMAASA-N
MW454.50 g/mol
LogP-1.85
Rot. Bonds11

About (2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium

(2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium (PubChem CID 66781774) has the molecular formula C20H32N5O7+ and a molecular weight of 454.50 g/mol. Its IUPAC name is (2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium.

Molecular Properties

Compound Name(2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium
PubChem CID66781774
Molecular FormulaC20H32N5O7+
Molecular Weight454.50 g/mol
Exact Mass454.23
IUPAC Name(2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium
SMILESC[N+](CO)(CO)CO.NC(=O)[C@H](N)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H20N4O4.C4H12NO3/c17-11(15(18)22)5-6-14(21)20-13(16(23)24)7-9-8-19-12-4-2-1-3-10(9)12;1-5(2-6,3-7)4-8/h1-4,8,11,13,19H,5-7,17H2,(H2,18,22)(H,20,21)(H,23,24);6-8H,2-4H2,1H3/q;+1/t11-,13-;/m1./s1
InChIKeyMWDTVCGXHJNIBA-LOCPCMAASA-N
XLogP-1.85
TPSA211.99 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 5-1.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66755691
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501
(2S)-2-[[(4S)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141210612
lithium (2R)-2-amino-5-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 25010567
disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)
CID 153409049
2-[[(4R)-4-amino-5-(3-methylbutan-2-yloxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66550536
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
[(1R)-1-carboxy-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]azanium;[1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium
CID 158609484
CID 131876423
CID 131876423
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium?
The IUPAC name of (2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium (CID 66781774) is (2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium.
What is the SMILES notation for (2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium?
The canonical SMILES for (2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium is C[N+](CO)(CO)CO.NC(=O)[C@H](N)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium?
The InChIKey is MWDTVCGXHJNIBA-LOCPCMAASA-N. The full InChI is InChI=1S/C16H20N4O4.C4H12NO3/c17-11(15(18)22)5-6-14(21)20-13(16(23)24)7-9-8-19-12-4-2-1-3-10(9)12;1-5(2-6,3-7)4-8/h1-4,8,11,13,19H,5-7,17H2,(H2,18,22)(H,20,21)(H,23,24);6-8H,2-4H2,1H3/q;+1/t11-,13-;/m1./s1.
What are the key properties of (2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium?
(2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium has a molecular weight of 454.50 g/mol, XLogP of -1.85, 11 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium is sourced from PubChem (CID 66781774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).