(2S)-2-[[(2S)-2-(N-[(2R)-2-aminopropanoyl]anilino)propanoyl]amino]-5-(carbamoylamino)pentanoic acid

C18H27N5O5 — CID 142697480

IUPAC(2S)-2-[[(2S)-2-(N-[(2R)-2-aminopropanoyl]anilino)propanoyl]amino]-5-(carbamoylamino)pentanoic acid
SMILESC[C@@H](N)C(=O)N(c1ccccc1)[C@@H](C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C18H27N5O5/c1-11(19)16(25)23(13-7-4-3-5-8-13)12(2)15(24)22-14(17(26)27)9-6-10-21-18(20)28/h3-5,7-8,11-12,14H,6,9-10,19H2,1-2H3,(H,22,24)(H,26,27)(H3,20,21,28)/t11-,12+,14+/m1/s1
InChIKeyNUAOXXGXNAVNCV-DYEKYZERSA-N
MW393.44 g/mol
LogP-0.23
Rot. Bonds10

About (2S)-2-[[(2S)-2-(N-[(2R)-2-aminopropanoyl]anilino)propanoyl]amino]-5-(carbamoylamino)pentanoic acid

(2S)-2-[[(2S)-2-(N-[(2R)-2-aminopropanoyl]anilino)propanoyl]amino]-5-(carbamoylamino)pentanoic acid (PubChem CID 142697480) has the molecular formula C18H27N5O5 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(N-[(2R)-2-aminopropanoyl]anilino)propanoyl]amino]-5-(carbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(N-[(2R)-2-aminopropanoyl]anilino)propanoyl]amino]-5-(carbamoylamino)pentanoic acid
PubChem CID142697480
Molecular FormulaC18H27N5O5
Molecular Weight393.44 g/mol
Exact Mass393.20
IUPAC Name(2S)-2-[[(2S)-2-(N-[(2R)-2-aminopropanoyl]anilino)propanoyl]amino]-5-(carbamoylamino)pentanoic acid
SMILESC[C@@H](N)C(=O)N(c1ccccc1)[C@@H](C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C18H27N5O5/c1-11(19)16(25)23(13-7-4-3-5-8-13)12(2)15(24)22-14(17(26)27)9-6-10-21-18(20)28/h3-5,7-8,11-12,14H,6,9-10,19H2,1-2H3,(H,22,24)(H,26,27)(H3,20,21,28)/t11-,12+,14+/m1/s1
InChIKeyNUAOXXGXNAVNCV-DYEKYZERSA-N
XLogP-0.23
TPSA167.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(N-[(2R)-2-aminopropanoyl]anilino)propanoyl]amino]-5-(carbamoylamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(N-[(2R)-2-aminopropanoyl]anilino)propanoyl]amino]-5-(carbamoylamino)pentanoic acid (CID 142697480) is (2S)-2-[[(2S)-2-(N-[(2R)-2-aminopropanoyl]anilino)propanoyl]amino]-5-(carbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(N-[(2R)-2-aminopropanoyl]anilino)propanoyl]amino]-5-(carbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(N-[(2R)-2-aminopropanoyl]anilino)propanoyl]amino]-5-(carbamoylamino)pentanoic acid is C[C@@H](N)C(=O)N(c1ccccc1)[C@@H](C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(N-[(2R)-2-aminopropanoyl]anilino)propanoyl]amino]-5-(carbamoylamino)pentanoic acid?
The InChIKey is NUAOXXGXNAVNCV-DYEKYZERSA-N. The full InChI is InChI=1S/C18H27N5O5/c1-11(19)16(25)23(13-7-4-3-5-8-13)12(2)15(24)22-14(17(26)27)9-6-10-21-18(20)28/h3-5,7-8,11-12,14H,6,9-10,19H2,1-2H3,(H,22,24)(H,26,27)(H3,20,21,28)/t11-,12+,14+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-(N-[(2R)-2-aminopropanoyl]anilino)propanoyl]amino]-5-(carbamoylamino)pentanoic acid?
(2S)-2-[[(2S)-2-(N-[(2R)-2-aminopropanoyl]anilino)propanoyl]amino]-5-(carbamoylamino)pentanoic acid has a molecular weight of 393.44 g/mol, XLogP of -0.23, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(N-[(2R)-2-aminopropanoyl]anilino)propanoyl]amino]-5-(carbamoylamino)pentanoic acid is sourced from PubChem (CID 142697480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).